Bromopropylate_CONF10_water

Title:	Bromopropylate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16Br2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Bromopropylate_CONF10_water
Br	5.183471	-2.057615	0.315093
Br	-5.126793	-1.560810	0.865840
O	-0.374950	2.647199	0.310911
O	-0.071681	0.985544	-2.747730
O	0.559090	3.339009	-1.603254
C	0.054527	0.998195	-1.350509
C	1.332627	0.284224	-0.912272
C	-1.197718	0.332115	-0.798023
C	0.109512	2.471637	-0.894309
C	-0.378056	3.976699	0.903616
C	2.016992	0.601053	0.257200
C	-2.437613	0.690619	-1.324169
C	1.817189	-0.754371	-1.702229
C	-1.155285	-0.604414	0.225005
C	3.160562	-0.091874	0.628682
C	-3.608348	0.131841	-0.839439
C	2.956812	-1.457360	-1.343544
C	-2.319835	-1.173183	0.723810
C	-1.479008	3.962319	1.938326
C	0.980852	4.283580	1.495972
C	3.625044	-1.117209	-0.177682
C	-3.539912	-0.799613	0.187346
H	-0.621342	4.699666	0.122677
H	1.675794	1.385485	0.918498
H	-2.511567	1.424126	-2.116625
H	1.309852	-1.039417	-2.613186
H	-0.213914	-0.910484	0.660272
H	0.656977	1.489776	-3.133744
H	3.669520	0.181563	1.543053
H	-4.556545	0.430896	-1.265860
H	3.307641	-2.259188	-1.979205
H	-2.254583	-1.898954	1.523250
H	-1.276742	3.239908	2.730415
H	-1.554937	4.948361	2.395784
H	-2.445171	3.729246	1.490316
H	1.769894	4.281784	0.744429
H	1.241245	3.569102	2.278100
H	0.958447	5.276975	1.944676

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.885706
Br2	C22	1.886257
O3	C10	1.455637
O3	C9	1.310756
O4	C6	1.402967
O4	H28	0.966540
O5	C9	1.207086
C6	C9	1.543429
C6	C7	1.528184
C6	C8	1.522176
C7	C11	1.391546
C7	C13	1.391945
C8	C12	1.393806
C8	C14	1.387614
C10	C19	1.510936
C10	H23	1.091666
C10	C20	1.513834
C11	H24	1.081233
C11	C15	1.387768
C12	H25	1.082353
C12	C16	1.384853
C13	C17	1.386214
C13	H26	1.080965
C14	H27	1.081349
C14	C18	1.388698
C15	H29	1.081610
C15	C21	1.384658
C16	C22	1.388012
C16	H30	1.081825
C17	H31	1.081700
C17	C21	1.386171
C18	H32	1.081714
C18	C22	1.384173
C19	H33	1.090960
C19	H34	1.089638
C19	H35	1.090187
C20	H37	1.090875
C20	H38	1.090262
C20	H36	1.089682

Solvation input


CPCM Dielectric	-0.02769362Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-6031.65710558	Eh
Nuclear Repulsion	2578.50333139	Eh
Electronic Energy	-8610.16043697	Eh
One Electron Energy	-13499.10522716	Eh
Two Electron Energy	4888.94479018	Eh
Potential Energy	-12052.19816528	Eh
Kinetic Energy	6020.54105970	Eh
Virial Ratio	2.00184635
Dispersion correction	-0.021180103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27888	1.44904	0.17017
y	60.41957	-59.41455	1.00502
z	-6.11269	7.11485	1.00216
μ [Debye]			3.63340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65710558	Eh
Final Single Point Energy	-6031.67828569
CPCM Dielectric	-0.02769362	Eh
Nuclear Repulsion	2578.50333139	Eh
Dispersion correction	-0.021180103	Eh

Report data

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